70690492
  -OEChem-04252407072D

 62 62  0     1  0  0  0  0  0999 V2000
   10.6632   -0.5429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434   -3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6913   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -0.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -2.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9312   -1.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4312   -3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7402   -2.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4312   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4769   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -2.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8372   -1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664   -3.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -1.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956   -4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1520   -2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512    3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526    2.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7413    2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172    4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9187    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    0.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7053    3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9322    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853    4.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  9  2  1  6  0  0  0
  2 37  1  0  0  0  0
 10  3  1  6  0  0  0
  3 38  1  0  0  0  0
 16  4  1  6  0  0  0
  4 50  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70690492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OQAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGwAACAAADRSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-7-[(1<I>R</I>,2<I>S</I>,3<I>R</I>,5<I>S</I>)-2-[(<I>Z</I>,3<I>R</I>)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoranyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPWBUVYXSURCBY-FEUGECTKSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
386.24685237

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
386.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C(=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H](/C(=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC)O)O)/F)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.24685237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  2  6
10  3  6
16  4  6
7  12  6
8  13  5

$$$$